Compound Detail
CHEMBL3287912
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Cc1nc(-c2ccccc2)c(C)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3287912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMDVVTSUJFCJFN-SANMLTNESA-N |
2
Targets
5
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
6.30
ALogP
4
HBA
1
HBD
68.7
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.17
Kd 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | Kd | 7.4 | 6.7 | 40.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.17 | 6.7933 | 68.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | Kd | = | 40.0 | nM | 7.4 | Apparent binding affinity to Trx-His-tagged HIV integrase | 24944749 |
| Human immunodeficiency virus 1 | EC50 | = | 68.0 | nM | 7.17 | Antiviral activity against HIV1 NL4.3 harboring integrase T124/T125 mutant | 24944749 |
| Human immunodeficiency virus 1 | EC50 | = | 78.0 | nM | 7.11 | Antiviral activity against HIV1 NL4.3 harboring integrase T124/A125 mutant | 24944749 |
| Human immunodeficiency virus 1 | EC50 | = | 800.0 | nM | 6.1 | Antiviral activity against HIV1 NL4.3 harboring integrase N124/T125 mutant | 24944749 |
| Human immunodeficiency virus type 1 integrase | Kd | = | 1000.0 | nM | 6.0 | Apparent binding affinity to His-tagged HIV integrase | 24944749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24944749 | 10.1021/ml500110j | Human immunodeficiency virus type 1 integrase | 3 |
| 24944749 | 10.1021/ml500110j | Human immunodeficiency virus 1 | 3 |
| 24944749 | 10.1021/ml500110j | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine